ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane

C21H37N3O4 — CID 145290230

IUPACethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane
SMILESC/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC.C=O.CCOC
InChIInChI=1S/C17H27N3O2.C3H8O.CH2O/c1-6-13(16(21)22-7-2)18-15-11-14(12-9-8-10-12)19-20(15)17(3,4)5;1-3-4-2;1-2/h6,11-12,18H,7-10H2,1-5H3;3H2,1-2H3;1H2/b13-6+;;
InChIKeyAUDMUFWPKHOYOP-JNXPPIHMSA-N
MW395.54 g/mol
LogP4.25
Rot. Bonds6

About ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane

ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane (PubChem CID 145290230) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane.

Molecular Properties

Compound Nameethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane
PubChem CID145290230
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Nameethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane
SMILESC/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC.C=O.CCOC
InChIInChI=1S/C17H27N3O2.C3H8O.CH2O/c1-6-13(16(21)22-7-2)18-15-11-14(12-9-8-10-12)19-20(15)17(3,4)5;1-3-4-2;1-2/h6,11-12,18H,7-10H2,1-5H3;3H2,1-2H3;1H2/b13-6+;;
InChIKeyAUDMUFWPKHOYOP-JNXPPIHMSA-N
XLogP4.25
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane?
The IUPAC name of ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane (CID 145290230) is ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane.
What is the SMILES notation for ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane?
The canonical SMILES for ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane is C/C=C(/Nc1cc(C2CCC2)nn1C(C)(C)C)C(=O)OCC.C=O.CCOC.
What is the InChIKey of ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane?
The InChIKey is AUDMUFWPKHOYOP-JNXPPIHMSA-N. The full InChI is InChI=1S/C17H27N3O2.C3H8O.CH2O/c1-6-13(16(21)22-7-2)18-15-11-14(12-9-8-10-12)19-20(15)17(3,4)5;1-3-4-2;1-2/h6,11-12,18H,7-10H2,1-5H3;3H2,1-2H3;1H2/b13-6+;;.
What are the key properties of ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane?
ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane has a molecular weight of 395.54 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(1-tert-butyl-3-cyclobutylpyrazol-5-yl)amino]but-2-enoate;formaldehyde;methoxyethane is sourced from PubChem (CID 145290230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).